SKM 2023 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 21: Thermal properties
HL 21.1: Talk
Tuesday, March 28, 2023, 11:00–11:15, POT 251
Wigner thermal transport in rare-earth zirconates and their solid solutions — •Anees Pazhedath1, Lorenzo Bastonero1, Nicola Marzari1,2, and Michele Simoncelli3 — 1U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, D-28359 Bremen, Germany — 2Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland — 3Cavendish Laboratory, Theory of Condensed Matter Group, University of Cambridge, England
Anharmonicity and disorder are both limiting factors for heat transport, and understanding how their interplay determines thermal conductivity is crucial to devise design strategies for thermal barrier coatings (TBC). Rare-earth (RE) zirconates are prospective TBC materials, owing to their strong anharmonicity and disorder tunable through alloying. Here, we use the Wigner transport equation in conjunction with state-of-the-art first-principles simulations to elucidate the microscopic physics underlying thermal transport in solid solutions of RE-zirconates, analyzing solutions of La2Zr2O7 and Yb2Zr2O7 as a paradigmatic test case. This work deepens our understanding on how the interplay between disorder and anharmonicity affects thermal transport in complex crystals with glass-like conductivity, also extending the reach of first-principles simulations to the description of thermal transport in RE-zirconate solid solutions